#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:14:17 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185190 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/54/7225412.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7225412
loop_
_publ_author_name
'Yang, Bo'
'Gao, Zhong-Zheng'
'Lu, Ji-Hong'
'Zhu, Qian-Jiang'
'Xue, Sai-Feng'
'Tao, Zhu'
'Prior, Timothy J.'
'Redshaw, Carl'
'Wei, Gang'
'Xiao, Xin'
_publ_section_title
;
 Interaction of a symmetrical
 α,α′,δ,δ′-tetramethyl-cucurbit[6]uril with Ln3+:
 potential applications for isolation of lanthanides
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5028
_journal_paper_doi               10.1039/C6CE00134C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
;
    C40 H44 N24 O12, O8 Tm, 3(Cl)

;
_chemical_formula_sum            'C40 H44 Cl3 N24 O20 Tm'
_chemical_formula_weight         1450.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-31 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.027(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.438(3)
_cell_length_b                   12.3991(18)
_cell_length_c                   14.869(2)
_cell_measurement_reflns_used    8161
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.17
_cell_volume                     3748.3(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10004
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_min         1.511
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_platon_squeeze_details
;
;
_refine_diff_density_max         3.683
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3511
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1756P)²+8.4590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2265
_refine_ls_wR_factor_ref         0.2275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3483
_reflns_number_total             3511
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00134c2.cif
_cod_data_source_block           13pp
_cod_depositor_comments
'Adding full bibliography for 7225407--7225427.cif.'
_cod_original_cell_volume        3748.4(10)
_cod_database_code               7225412
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.710
_shelx_estimated_absorpt_t_max   0.782
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 1.0000 1.0000 0.5000 0.0264(3) Uani 1 4 d S T P . .
N1 N 0.7757(3) 0.4016(5) 0.4174(4) 0.0328(12) Uani 1 1 d . . . . .
N2 N 0.8213(3) 0.4020(5) 0.5814(4) 0.0325(12) Uani 1 1 d . . . . .
N3 N 0.9235(3) 0.4026(5) 0.7304(5) 0.0342(13) Uani 1 1 d . . . . .
N4 N 1.0314(3) 0.4021(5) 0.8075(4) 0.0331(12) Uani 1 1 d . . . . .
N5 N 1.1398(3) 0.4017(5) 0.8090(4) 0.0337(12) Uani 1 1 d . . . . .
N6 N 1.2053(3) 0.4019(5) 0.7317(5) 0.0345(13) Uani 1 1 d . . . . .
O1 O 0.8377(3) 0.2558(4) 0.4990(4) 0.0441(13) Uani 1 1 d . . . . .
O2 O 0.9797(3) 0.2537(5) 0.7152(5) 0.0576(17) Uani 1 1 d . . . . .
O3 O 1.1378(4) 0.2555(5) 0.7134(5) 0.0558(16) Uani 1 1 d . . . . .
O4 O 0.9098(6) 0.9307(9) 0.3649(9) 0.054(3) Uani 0.5 1 d . . P A 1
O6 O 0.9554(6) 0.8561(10) 0.5531(9) 0.048(3) Uani 0.5 1 d . . P B 1
O5 O 0.9257(6) 0.8573(10) 0.4511(9) 0.050(3) Uani 0.5 1 d . . P A 2
O7 O 0.9894(8) 0.9325(9) 0.6380(10) 0.057(3) Uani 0.5 1 d . . P A 2
C1 C 0.8142(3) 0.3456(6) 0.4985(5) 0.0306(14) Uani 1 1 d . . . . .
C2 C 0.7808(5) 0.5000 0.5576(7) 0.0285(19) Uani 1 2 d S T P . .
C3 C 0.7492(5) 0.5000 0.4410(7) 0.0286(19) Uani 1 2 d S T P . .
C4 C 0.8576(4) 0.3587(6) 0.6793(5) 0.0352(15) Uani 1 1 d . . . . .
H4A H 0.8607 0.2811 0.6744 0.042 Uiso 1 1 calc R U . . .
H4B H 0.8333 0.3730 0.7188 0.042 Uiso 1 1 calc R U . . .
C5 C 0.9789(4) 0.3443(6) 0.7475(5) 0.0350(15) Uani 1 1 d . . . . .
C6 C 1.0131(5) 0.5000 0.8421(6) 0.0284(19) Uani 1 2 d S T P . .
H6 H 1.0283 0.5000 0.9144 0.034 Uiso 1 2 calc R U P . .
C7 C 0.9382(5) 0.5000 0.7883(7) 0.031(2) Uani 1 2 d S T P . .
H7 H 0.9179 0.5000 0.8351 0.037 Uiso 1 2 calc R U P . .
C8 C 1.0981(3) 0.3585(6) 0.8514(5) 0.0344(15) Uani 1 1 d . . . . .
H8A H 1.1177 0.3735 0.9220 0.041 Uiso 1 1 calc R U . . .
H8B H 1.0959 0.2808 0.8431 0.041 Uiso 1 1 calc R U . . .
C9 C 1.1585(4) 0.3446(6) 0.7475(5) 0.0344(15) Uani 1 1 d . . . . .
C10 C 1.2230(5) 0.5000 0.7901(7) 0.0301(19) Uani 1 2 d S T P . .
H10 H 1.2695 0.5000 0.8372 0.036 Uiso 1 2 calc R U P . .
C11 C 1.1778(5) 0.5000 0.8437(6) 0.0288(19) Uani 1 2 d S T P . .
H11 H 1.2029 0.5000 0.9160 0.035 Uiso 1 2 calc R U P . .
C12 C 0.7581(4) 0.3584(6) 0.3190(5) 0.0357(15) Uani 1 1 d . . . . .
H12A H 0.7644 0.2808 0.3241 0.043 Uiso 1 1 calc R U . . .
H12B H 0.7117 0.3718 0.2790 0.043 Uiso 1 1 calc R U . . .
C13 C 0.7333(6) 0.5000 0.6052(9) 0.042(2) Uani 1 2 d S T P . .
H13A H 0.7078 0.5652 0.5879 0.063 Uiso 0.5 1 calc R U P . .
H13B H 0.7044 0.4390 0.5819 0.063 Uiso 0.5 1 calc R U P . .
H13C H 0.7573 0.4958 0.6760 0.063 Uiso 1 2 calc R U P . .
C14 C 0.6734(5) 0.5000 0.3906(8) 0.042(2) Uani 1 2 d S T P . .
H14A H 0.6573 0.5652 0.4072 0.063 Uiso 0.5 1 calc R U P . .
H14B H 0.6585 0.4958 0.3199 0.063 Uiso 1 2 calc R U P . .
H14C H 0.6572 0.4390 0.4133 0.063 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.8179(4) 0.5329(18) 0.8930(5) 0.140(9) Uani 0.5 1 d . U P . .
Cl2 Cl 1.0000 0.3024(11) 1.0000 0.191(11) Uani 0.5 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O7 Tm1 O7 180.0 6_575 2_756
O7 Tm1 O7 137.7(6) 6_575 5_776
O7 Tm1 O7 42.3(6) 2_756 5_776
O7 Tm1 O7 42.3(6) 6_575 .
O7 Tm1 O7 137.7(6) 2_756 .
O7 Tm1 O7 180.0 5_776 .
O7 Tm1 O5 77.1(5) 6_575 5_776
O7 Tm1 O5 102.9(5) 2_756 5_776
O7 Tm1 O5 71.0(5) 5_776 5_776
O7 Tm1 O5 109.0(5) . 5_776
O7 Tm1 O5 71.0(5) 6_575 6_575
O7 Tm1 O5 109.0(5) 2_756 6_575
O7 Tm1 O5 77.1(5) 5_776 6_575
O7 Tm1 O5 102.9(5) . 6_575
O5 Tm1 O5 81.0(7) 5_776 6_575
O7 Tm1 O5 109.0(5) 6_575 2_756
O7 Tm1 O5 71.0(5) 2_756 2_756
O7 Tm1 O5 102.9(5) 5_776 2_756
O7 Tm1 O5 77.1(5) . 2_756
O5 Tm1 O5 99.0(7) 5_776 2_756
O5 Tm1 O5 180.0 6_575 2_756
O7 Tm1 O5 102.9(5) 6_575 .
O7 Tm1 O5 77.1(5) 2_756 .
O7 Tm1 O5 109.0(5) 5_776 .
O7 Tm1 O5 71.0(5) . .
O5 Tm1 O5 180.0(5) 5_776 .
O5 Tm1 O5 99.0(7) 6_575 .
O5 Tm1 O5 81.0(7) 2_756 .
O4 Tm1 O4 180.0 . 5_776
O4 Tm1 O4 136.7(6) . 2_756
O4 Tm1 O4 43.3(6) 5_776 2_756
O4 Tm1 O4 43.3(6) . 6_575
O4 Tm1 O4 136.7(6) 5_776 6_575
O4 Tm1 O4 180.0 2_756 6_575
C1 N1 C12 120.9(6) . .
C1 N1 C3 112.8(6) . .
C12 N1 C3 125.9(6) . .
C1 N2 C4 121.5(6) . .
C1 N2 C2 112.5(6) . .
C4 N2 C2 125.4(6) . .
C5 N3 C7 111.9(7) . .
C5 N3 C4 122.9(6) . .
C7 N3 C4 123.6(7) . .
C5 N4 C6 112.5(6) . .
C5 N4 C8 123.0(6) . .
C6 N4 C8 122.9(6) . .
C9 N5 C8 123.2(6) . .
C9 N5 C11 112.0(6) . .
C8 N5 C11 123.5(6) . .
C9 N6 C12 123.1(6) . 2_756
C9 N6 C10 111.6(6) . .
C12 N6 C10 123.9(7) 2_756 .
O4 O4 Tm1 68.4(3) 6_575 .
O7 O7 Tm1 68.8(3) 6_575 .
O1 C1 N1 125.8(7) . .
O1 C1 N2 124.9(7) . .
N1 C1 N2 109.3(6) . .
N2 C2 N2 111.7(8) . 6_565
N2 C2 C13 112.1(5) . .
N2 C2 C13 112.1(5) 6_565 .
N2 C2 C3 102.1(5) . .
N2 C2 C3 102.1(5) 6_565 .
C13 C2 C3 116.1(8) . .
N1 C3 N1 112.9(8) . 6_565
N1 C3 C14 111.1(5) . .
N1 C3 C14 111.1(5) 6_565 .
N1 C3 C2 103.0(5) . .
N1 C3 C2 103.1(5) 6_565 .
C14 C3 C2 115.2(8) . .
N2 C4 N3 113.9(6) . .
O2 C5 N4 126.5(7) . .
O2 C5 N3 125.2(7) . .
N4 C5 N3 108.3(6) . .
N4 C6 N4 114.4(7) 6_565 .
N4 C6 C7 103.2(5) 6_565 .
N4 C6 C7 103.2(5) . .
N3 C7 N3 114.3(8) 6_565 .
N3 C7 C6 103.7(5) 6_565 .
N3 C7 C6 103.7(5) . .
N5 C8 N4 113.7(6) . .
O3 C9 N5 125.4(7) . .
O3 C9 N6 125.6(7) . .
N5 C9 N6 109.0(6) . .
N6 C10 N6 114.2(8) . 6_565
N6 C10 C11 103.7(5) . .
N6 C10 C11 103.7(5) 6_565 .
N5 C11 N5 114.2(8) 6_565 .
N5 C11 C10 103.5(5) 6_565 .
N5 C11 C10 103.5(5) . .
N6 C12 N1 114.8(6) 2_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tm1 O7 2.320(11) 6_575
Tm1 O7 2.320(11) 2_756
Tm1 O7 2.320(11) 5_776
Tm1 O7 2.320(11) .
Tm1 O5 2.326(11) 5_776
Tm1 O5 2.326(11) 6_575
Tm1 O5 2.326(11) 2_756
Tm1 O5 2.326(11) .
Tm1 O4 2.331(11) .
Tm1 O4 2.331(11) 5_776
Tm1 O4 2.331(11) 2_756
Tm1 O4 2.331(11) 6_575
N1 C1 1.342(10) .
N1 C12 1.447(9) .
N1 C3 1.464(8) .
N2 C1 1.367(9) .
N2 C4 1.438(9) .
N2 C2 1.468(8) .
N3 C5 1.366(10) .
N3 C7 1.437(8) .
N3 C4 1.453(9) .
N4 C5 1.345(10) .
N4 C6 1.445(7) .
N4 C8 1.460(9) .
N5 C9 1.356(10) .
N5 C8 1.434(9) .
N5 C11 1.452(8) .
N6 C9 1.368(10) .
N6 C12 1.434(9) 2_756
N6 C10 1.449(8) .
O1 C1 1.231(9) .
O2 C5 1.225(9) .
O3 C9 1.222(9) .
O4 O4 1.72(2) 6_575
O7 O7 1.67(2) 6_575
C2 N2 1.468(8) 6_565
C2 C13 1.508(14) .
C2 C3 1.572(13) .
C3 N1 1.464(8) 6_565
C3 C14 1.541(13) .
C6 N4 1.445(7) 6_565
C6 C7 1.526(13) .
C7 N3 1.437(8) 6_565
C10 N6 1.449(8) 6_565
C10 C11 1.533(13) .
C11 N5 1.451(8) 6_565
C12 N6 1.434(9) 2_756
Cl1 Cl1 0.81(5) 6_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C12 N1 C1 O1 -0.2(11) . .
C3 N1 C1 O1 173.2(7) . .
C12 N1 C1 N2 -177.7(6) . .
C3 N1 C1 N2 -4.3(8) . .
C4 N2 C1 O1 -0.6(11) . .
C2 N2 C1 O1 -172.4(7) . .
C4 N2 C1 N1 176.9(6) . .
C2 N2 C1 N1 5.1(8) . .
C1 N2 C2 N2 -112.1(7) . 6_565
C4 N2 C2 N2 76.5(10) . 6_565
C1 N2 C2 C13 121.2(8) . .
C4 N2 C2 C13 -50.2(10) . .
C1 N2 C2 C3 -3.6(8) . .
C4 N2 C2 C3 -175.1(6) . .
C1 N1 C3 N1 112.4(7) . 6_565
C12 N1 C3 N1 -74.6(10) . 6_565
C1 N1 C3 C14 -122.0(8) . .
C12 N1 C3 C14 51.0(10) . .
C1 N1 C3 C2 1.9(8) . .
C12 N1 C3 C2 174.9(6) . .
N2 C2 C3 N1 1.0(7) . .
N2 C2 C3 N1 116.6(6) 6_565 .
C13 C2 C3 N1 -121.2(5) . .
N2 C2 C3 N1 -116.6(6) . 6_565
N2 C2 C3 N1 -1.0(7) 6_565 6_565
C13 C2 C3 N1 121.2(5) . 6_565
N2 C2 C3 C14 122.2(5) . .
N2 C2 C3 C14 -122.2(5) 6_565 .
C13 C2 C3 C14 0.000(2) . .
C1 N2 C4 N3 101.5(8) . .
C2 N2 C4 N3 -87.7(8) . .
C5 N3 C4 N2 -108.7(8) . .
C7 N3 C4 N2 86.8(8) . .
C6 N4 C5 O2 -172.5(8) . .
C8 N4 C5 O2 -6.4(12) . .
C6 N4 C5 N3 5.6(8) . .
C8 N4 C5 N3 171.8(6) . .
C7 N3 C5 O2 172.7(8) . .
C4 N3 C5 O2 6.5(12) . .
C7 N3 C5 N4 -5.5(8) . .
C4 N3 C5 N4 -171.7(6) . .
C5 N4 C6 N4 -114.9(7) . 6_565
C8 N4 C6 N4 79.0(9) . 6_565
C5 N4 C6 C7 -3.5(8) . .
C8 N4 C6 C7 -169.6(6) . .
C5 N3 C7 N3 115.4(8) . 6_565
C4 N3 C7 N3 -78.5(10) . 6_565
C5 N3 C7 C6 3.2(8) . .
C4 N3 C7 C6 169.3(6) . .
N4 C6 C7 N3 -0.1(7) 6_565 6_565
N4 C6 C7 N3 -119.5(6) . 6_565
N4 C6 C7 N3 119.5(6) 6_565 .
N4 C6 C7 N3 0.1(7) . .
C9 N5 C8 N4 -107.0(8) . .
C11 N5 C8 N4 87.3(8) . .
C5 N4 C8 N5 108.2(8) . .
C6 N4 C8 N5 -87.1(8) . .
C8 N5 C9 O3 7.5(12) . .
C11 N5 C9 O3 174.6(8) . .
C8 N5 C9 N6 -171.2(6) . .
C11 N5 C9 N6 -4.1(8) . .
C12 N6 C9 O3 -7.3(12) 2_756 .
C10 N6 C9 O3 -174.7(8) . .
C12 N6 C9 N5 171.4(6) 2_756 .
C10 N6 C9 N5 4.0(8) . .
C9 N6 C10 N6 -114.5(7) . 6_565
C12 N6 C10 N6 78.2(10) 2_756 6_565
C9 N6 C10 C11 -2.3(8) . .
C12 N6 C10 C11 -169.6(6) 2_756 .
C9 N5 C11 N5 114.3(7) . 6_565
C8 N5 C11 N5 -78.6(9) . 6_565
C9 N5 C11 C10 2.5(8) . .
C8 N5 C11 C10 169.6(6) . .
N6 C10 C11 N5 -119.5(6) . 6_565
N6 C10 C11 N5 0.1(7) 6_565 6_565
N6 C10 C11 N5 -0.1(7) . .
N6 C10 C11 N5 119.5(6) 6_565 .
C1 N1 C12 N6 -101.7(8) . 2_756
C3 N1 C12 N6 85.9(9) . 2_756
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.004 -0.172 0.000 1100.6 394.6
2 0.000 0.182 0.500 120.3 17.1
3 0.500 0.682 0.500 120.3 17.1
